IUPAC name
4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
SMILES
CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
Compound class
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
For the potential treatment of various leukemias, including chronic myeloid leukemia (CML).
Common name
Nilotinib
IUPAC name
4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
SMILES
CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F
INCHI
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
FORMULA
C28H22F3N7O
Common name
Nilotinib
IUPAC name
4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
Molecular weight
529.516
clogP
4.828
clogS
-8.742
HBond Acceptor
5
HBond Donor
2
Total Polar Surface Area
97.62
Number of Rings
5
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00014 | pyridine |
|
c1cccnc1 | 0.0333 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00051 | 5-methyl-1H-imidazole |
|
[nH]1c(cnc1)C | 0.0021 |
| FDBF00162 | trifluoromethylbenzene |
|
c1ccc(cc1)C(F)(F)F | 0.0172 |
| FDBF00790 | pyrimidine |
|
n1cnccc1 | 0.0161 |
| FDBF01416 | 2-methylaniline |
|
Nc1ccccc1C | 0.0010 |
| FDBF02549 | N-[3-(trifluoromethyl)phenyl]formamide |
|
c1(cccc(c1)C(F)(F)F)NC=O | 0.0010 |
| FDBF03219 | 4-methyl-1-[3-(trifluoromethyl)phenyl]imidazole |
|
c1(cccc(c1)C(F)(F)F)n2cc(nc2)C | 0.0003 |
| FDBF03220 | 3-amino-4-methyl-N-phenyl-benzamide |
|
c1cc(ccc1)NC(=O)c2cc(c(cc2)C)N | 0.0003 |
| FDBF03221 | N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide |
|
c1(cc(cc(c1)C(F)(F)F)NC=O)n2cc(nc2)C | 0.0003 |
